Open AccessChemPager: Now Expanded for Even Greener Chemistry
Author(s) -
Hugo Campos Loureiro,
Michael Prem,
Georg Wuitschik
Publication year - 2019
Publication title -
chimia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.387
H-Index - 55
eISSN - 2673-2424
pISSN - 0009-4293
DOI - 10.2533/chimia.2019.724
Subject(s) - process (computing) , metric (unit) , computer science , set (abstract data type) , chemistry , data science , biochemical engineering , engineering , operations management , programming language , operating system
ChemPager is a freely available data analysis tool for analyzing, comparing and improving synthetic routes. Here, we present an expansion of this application that makes use of the functionality of the PMI Predictor, which the ACS Green Chemistry Institute Pharmaceutical Roundtable has recently published as a web application. This addition enables ChemPager to predict the cumulative process mass intensity of chemical routes, irrespective of their development status, by comparison with a set of reactions executed on large scale. The prediction of this core green chemistry metric aims to improve existing routes and help the decision-making process among route alternatives without the need for experimental data.